1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene

C14H19Cl3O2S — CID 79453920

IUPAC1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
SMILESCCS(=O)(=O)CCCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C14H19Cl3O2S/c1-2-20(18,19)9-5-8-14(10-15,11-16)12-6-3-4-7-13(12)17/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyWFYXEJFTTPSDHY-UHFFFAOYSA-N
MW357.73 g/mol
LogP4.27
Rot. Bonds8

About 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene

1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene (PubChem CID 79453920) has the molecular formula C14H19Cl3O2S and a molecular weight of 357.73 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
PubChem CID79453920
Molecular FormulaC14H19Cl3O2S
Molecular Weight357.73 g/mol
Exact Mass356.02
IUPAC Name1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
SMILESCCS(=O)(=O)CCCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C14H19Cl3O2S/c1-2-20(18,19)9-5-8-14(10-15,11-16)12-6-3-4-7-13(12)17/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyWFYXEJFTTPSDHY-UHFFFAOYSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
CID 106734877
1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453577
1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
CID 79452898
1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene
CID 103985311
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
2-(2-tert-butylsulfonylethyl)-2-(2-chlorophenyl)propane-1,3-diol
CID 106734814
1-[1-bromo-2-(bromomethyl)decan-2-yl]-2-chlorobenzene
CID 79455262
1-bromo-2-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734891
[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene
CID 66050254
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene
CID 106734883
2-(2-chlorophenyl)-4-methylsulfonylbutan-2-amine
CID 62621254

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene (CID 79453920) is 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene is CCS(=O)(=O)CCCC(CCl)(CCl)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene?
The InChIKey is WFYXEJFTTPSDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O2S/c1-2-20(18,19)9-5-8-14(10-15,11-16)12-6-3-4-7-13(12)17/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene?
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene has a molecular weight of 357.73 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene is sourced from PubChem (CID 79453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).